Disulfoton_CONF1345_octanol

Title:	Disulfoton_CONF1345_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384679
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF1345_octanol
S	-0.318051	0.984987	1.379767
S	-3.416086	-1.471282	-0.659199
S	2.951611	0.735007	1.612076
P	1.439699	0.343856	0.485360
O	1.156535	-1.187514	0.136799
O	1.450499	0.975385	-0.989378
C	-1.614221	0.450793	0.192237
C	-2.142018	-0.934441	0.512259
C	2.213493	-2.140196	-0.104628
C	1.742020	2.371286	-1.196851
C	-4.858676	-0.539099	-0.063524
C	2.902117	-1.935873	-1.431709
C	3.148315	2.549643	-1.712276
C	-6.085592	-0.950964	-0.856335
H	-1.225154	0.512226	-0.822820
H	-2.397496	1.203441	0.283856
H	-2.542607	-0.976954	1.526695
H	-1.344800	-1.673875	0.448367
H	2.928323	-2.099854	0.719977
H	1.718165	-3.109001	-0.070795
H	1.009047	2.724807	-1.921734
H	1.589827	2.940156	-0.275927
H	-5.001256	-0.750475	0.997725
H	-4.682358	0.531978	-0.170419
H	3.484709	-1.015152	-1.460356
H	3.592150	-2.764530	-1.594878
H	2.190709	-1.927608	-2.257507
H	3.323434	3.605705	-1.921203
H	3.885481	2.224891	-0.978439
H	3.307891	1.995571	-2.637716
H	-6.294087	-2.015982	-0.748855
H	-6.959101	-0.404083	-0.499977
H	-5.970912	-0.733871	-1.918840

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C7	1.837293
S1	P4	2.073812
S2	C11	1.817927
S2	C8	1.812115
S3	P4	1.925712
P4	O5	1.595860
P4	O6	1.604306
O5	C9	1.443278
O6	C10	1.441031
C7	H16	1.090134
C7	H15	1.088801
C7	C8	1.516528
C8	H18	1.089221
C8	H17	1.091494
C9	H20	1.088613
C9	H19	1.092054
C9	C12	1.509005
C10	H22	1.093104
C10	C13	1.508357
C10	H21	1.089808
C11	H24	1.090743
C11	C14	1.517730
C11	H23	1.091448
C12	H25	1.089936
C12	H27	1.090005
C12	H26	1.090615
C13	H30	1.090367
C13	H28	1.090681
C13	H29	1.089676
C14	H33	1.090503
C14	H31	1.090544
C14	H32	1.090453

Solvation input


CPCM Dielectric	-0.01807759Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.88569317	Eh
Nuclear Repulsion	1500.77735796	Eh
Electronic Energy	-3503.66305113	Eh
One Electron Energy	-5744.74678988	Eh
Two Electron Energy	2241.08373875	Eh
Potential Energy	-4000.72725636	Eh
Kinetic Energy	1997.84156319	Eh
Virial Ratio	2.00252479
Dispersion correction	-0.014503789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.74780	8.61369	-1.13411
y	-1.93847	2.19044	0.25197
z	-13.41162	12.25071	-1.16092
μ [Debye]			4.17461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88569317	Eh
Final Single Point Energy	-2002.90019696
CPCM Dielectric	-0.01807759	Eh
Nuclear Repulsion	1500.77735796	Eh
Dispersion correction	-0.014503789	Eh

Report data

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